N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C17H13N3O4S — CID 43977817

IUPACN-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C17H13N3O4S/c1-25-12-5-2-10(3-6-12)16-19-20-17(24-16)18-15(21)11-4-7-13-14(8-11)23-9-22-13/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeyDCZWSZPJHFQNAE-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.44
Rot. Bonds4

About N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 43977817) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID43977817
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC NameN-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C17H13N3O4S/c1-25-12-5-2-10(3-6-12)16-19-20-17(24-16)18-15(21)11-4-7-13-14(8-11)23-9-22-13/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeyDCZWSZPJHFQNAE-UHFFFAOYSA-N
XLogP3.44
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 41179013
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959645
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7295054
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959640
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
CID 41178997
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
4-methylsulfanyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7266989
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16854742
N-[5-(1,2-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 42477526
4-ethoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578105
4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4591135

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 43977817) is N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is CSc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DCZWSZPJHFQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-25-12-5-2-10(3-6-12)16-19-20-17(24-16)18-15(21)11-4-7-13-14(8-11)23-9-22-13/h2-8H,9H2,1H3,(H,18,20,21).
What are the key properties of N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 43977817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).